CID 466839

Chembl21291

Structural Information

Molecular Formula
C32H32N2O2
SMILES
C1=CC=C(C=C1)C[C@H]2C([C@@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C32H32N2O2/c35-31-29(21-25-13-5-1-6-14-25)33(23-27-17-9-3-10-18-27)32(36)34(24-28-19-11-4-12-20-28)30(31)22-26-15-7-2-8-16-26/h1-20,29-31,35H,21-24H2/t29-,30-/m0/s1
InChIKey
WIIQUNKZBRRRAT-KYJUHHDHSA-N
Compound name
(4S,6S)-1,3,4,6-tetrabenzyl-5-hydroxy-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.24637 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.25365 222.8
[M+Na]+ 499.23559 225.8
[M-H]- 475.23909 232.2
[M+NH4]+ 494.28019 225.1
[M+K]+ 515.20953 216.3
[M+H-H2O]+ 459.24363 207.5
[M+HCOO]- 521.24457 235.8
[M+CH3COO]- 535.26022 227.7
[M+Na-2H]- 497.22104 220.9
[M]+ 476.24582 217.8
[M]- 476.24692 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.